1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol

C22H40S15 — CID 167434660

IUPAC1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol
SMILESSC1CC(S)C(S)C(S)(C(C2(S)CC(S)C(S)CC(S)C2S)C2(S)CC(S)C(S)CC(S)C2S)CC1S
InChIInChI=1S/C22H40S15/c23-7-1-10(26)16(32)20(35,4-13(7)29)19(21(36)5-14(30)8(24)2-11(27)17(21)33)22(37)6-15(31)9(25)3-12(28)18(22)34/h7-19,23-37H,1-6H2
InChIKeyWIBMPXGQGYMDEG-UHFFFAOYSA-N
MW785.57 g/mol
LogP6.57
Rot. Bonds3

About 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol

1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol (PubChem CID 167434660) has the molecular formula C22H40S15 and a molecular weight of 785.57 g/mol. Its IUPAC name is 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol.

Molecular Properties

Compound Name1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol
PubChem CID167434660
Molecular FormulaC22H40S15
Molecular Weight785.57 g/mol
Exact Mass783.89
IUPAC Name1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol
SMILESSC1CC(S)C(S)C(S)(C(C2(S)CC(S)C(S)CC(S)C2S)C2(S)CC(S)C(S)CC(S)C2S)CC1S
InChIInChI=1S/C22H40S15/c23-7-1-10(26)16(32)20(35,4-13(7)29)19(21(36)5-14(30)8(24)2-11(27)17(21)33)22(37)6-15(31)9(25)3-12(28)18(22)34/h7-19,23-37H,1-6H2
InChIKeyWIBMPXGQGYMDEG-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500785.57
LogP ≤ 56.57
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cycloheptane-1,2,3,5,6-pentathiol
CID 141240027
(2R)-2-[(1R)-2,2-bis(sulfanyl)cyclopropyl]cyclopropane-1,1-dithiol
CID 124639166
2-methylcyclopropane-1-thiol
CID 123630782
(2R)-2-butan-2-ylcyclopropane-1-thiol
CID 89002970
(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol
CID 98091771
adamantane-1,3-dithiol
CID 53442088
[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium
CID 7059712
3-(1-aminoethyl)adamantane-1-thiol
CID 2828167
(5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol
CID 23309254
1,2,2,3-tetrafluorocyclobutane-1-thiol
CID 173270105
2-propan-2-ylcyclohexane-1-thiol
CID 44558420
(1R)-1-(1-adamantyl)ethanamine
CID 7048786

Frequently Asked Questions

What is the IUPAC name of 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol?
The IUPAC name of 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol (CID 167434660) is 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol.
What is the SMILES notation for 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol?
The canonical SMILES for 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol is SC1CC(S)C(S)C(S)(C(C2(S)CC(S)C(S)CC(S)C2S)C2(S)CC(S)C(S)CC(S)C2S)CC1S.
What is the InChIKey of 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol?
The InChIKey is WIBMPXGQGYMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40S15/c23-7-1-10(26)16(32)20(35,4-13(7)29)19(21(36)5-14(30)8(24)2-11(27)17(21)33)22(37)6-15(31)9(25)3-12(28)18(22)34/h7-19,23-37H,1-6H2.
What are the key properties of 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol?
1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol has a molecular weight of 785.57 g/mol, XLogP of 6.57, 3 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol is sourced from PubChem (CID 167434660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).