5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium

C31H28S4+2 — CID 102379105

IUPAC5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium
SMILESc1ccc2c(c1)Sc1ccccc1[S+]2[C@H]1CCCCC[C@@H]1[S+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C31H28S4/c1-2-20-30(34-26-16-8-4-12-22(26)32-23-13-5-9-17-27(23)34)31(21-3-1)35-28-18-10-6-14-24(28)33-25-15-7-11-19-29(25)35/h4-19,30-31H,1-3,20-21H2/q+2/t30-,31-/m0/s1
InChIKeySOBMFLSVHQUJTL-CONSDPRKSA-N
MW528.83 g/mol
LogP9.09
Rot. Bonds2

About 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium

5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium (PubChem CID 102379105) has the molecular formula C31H28S4+2 and a molecular weight of 528.83 g/mol. Its IUPAC name is 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium.

Molecular Properties

Compound Name5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium
PubChem CID102379105
Molecular FormulaC31H28S4+2
Molecular Weight528.83 g/mol
Exact Mass528.11
IUPAC Name5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium
SMILESc1ccc2c(c1)Sc1ccccc1[S+]2[C@H]1CCCCC[C@@H]1[S+]1c2ccccc2Sc2ccccc21
InChIInChI=1S/C31H28S4/c1-2-20-30(34-26-16-8-4-12-22(26)32-23-13-5-9-17-27(23)34)31(21-3-1)35-28-18-10-6-14-24(28)33-25-15-7-11-19-29(25)35/h4-19,30-31H,1-3,20-21H2/q+2/t30-,31-/m0/s1
InChIKeySOBMFLSVHQUJTL-CONSDPRKSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 160621349
1-cyclopentyl-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperazine
CID 79311786
4-bromo-18-(cyclopentylmethyl)-8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2(7),3,5,9,11,13-heptaene
CID 12894583

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium?
The IUPAC name of 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium (CID 102379105) is 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium.
What is the SMILES notation for 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium?
The canonical SMILES for 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium is c1ccc2c(c1)Sc1ccccc1[S+]2[C@H]1CCCCC[C@@H]1[S+]1c2ccccc2Sc2ccccc21.
What is the InChIKey of 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium?
The InChIKey is SOBMFLSVHQUJTL-CONSDPRKSA-N. The full InChI is InChI=1S/C31H28S4/c1-2-20-30(34-26-16-8-4-12-22(26)32-23-13-5-9-17-27(23)34)31(21-3-1)35-28-18-10-6-14-24(28)33-25-15-7-11-19-29(25)35/h4-19,30-31H,1-3,20-21H2/q+2/t30-,31-/m0/s1.
What are the key properties of 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium?
5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium has a molecular weight of 528.83 g/mol, XLogP of 9.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-thianthren-5-ium-5-ylcycloheptyl]thianthren-5-ium is sourced from PubChem (CID 102379105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).