(2-hexylcyclobutylidene)methanedithiol

C11H20S2 — CID 88818630

IUPAC(2-hexylcyclobutylidene)methanedithiol
SMILESCCCCCCC1CCC1=C(S)S
InChIInChI=1S/C11H20S2/c1-2-3-4-5-6-9-7-8-10(9)11(12)13/h9,12-13H,2-8H2,1H3
InChIKeyZASBGSCQSPUONC-UHFFFAOYSA-N
MW216.41 g/mol
LogP4.44
Rot. Bonds5

About (2-hexylcyclobutylidene)methanedithiol

(2-hexylcyclobutylidene)methanedithiol (PubChem CID 88818630) has the molecular formula C11H20S2 and a molecular weight of 216.41 g/mol. Its IUPAC name is (2-hexylcyclobutylidene)methanedithiol.

Molecular Properties

Compound Name(2-hexylcyclobutylidene)methanedithiol
PubChem CID88818630
Molecular FormulaC11H20S2
Molecular Weight216.41 g/mol
Exact Mass216.10
IUPAC Name(2-hexylcyclobutylidene)methanedithiol
SMILESCCCCCCC1CCC1=C(S)S
InChIInChI=1S/C11H20S2/c1-2-3-4-5-6-9-7-8-10(9)11(12)13/h9,12-13H,2-8H2,1H3
InChIKeyZASBGSCQSPUONC-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.41
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-decylcyclopentan-1-one
CID 12823821
N-(2-dodecylcyclohexylidene)hydroxylamine
CID 2729436
(1R)-1-hexadecyl-2,3-dihydro-1H-indene
CID 98094176
2-pentadecylcyclopropan-1-one
CID 70874004
1-heptyl-2-methylidenecyclopropane
CID 173435427
2-nonylcyclopentane-1,3-diol
CID 163304158
2-nonylcyclododecan-1-one
CID 14296722
3-hexyl-1-methoxypiperidine-2,6-dione
CID 59172801
2-decyl-4-methylcyclohexan-1-one
CID 55185770
octadecane;pentadecylcyclopropane
CID 173301851
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684

Frequently Asked Questions

What is the IUPAC name of (2-hexylcyclobutylidene)methanedithiol?
The IUPAC name of (2-hexylcyclobutylidene)methanedithiol (CID 88818630) is (2-hexylcyclobutylidene)methanedithiol.
What is the SMILES notation for (2-hexylcyclobutylidene)methanedithiol?
The canonical SMILES for (2-hexylcyclobutylidene)methanedithiol is CCCCCCC1CCC1=C(S)S.
What is the InChIKey of (2-hexylcyclobutylidene)methanedithiol?
The InChIKey is ZASBGSCQSPUONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S2/c1-2-3-4-5-6-9-7-8-10(9)11(12)13/h9,12-13H,2-8H2,1H3.
What are the key properties of (2-hexylcyclobutylidene)methanedithiol?
(2-hexylcyclobutylidene)methanedithiol has a molecular weight of 216.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexylcyclobutylidene)methanedithiol is sourced from PubChem (CID 88818630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).