1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane

C14H26O3S2 — CID 140640052

IUPAC1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane
SMILESSOC1CCCC(COCC2CCCC(OS)C2)C1
InChIInChI=1S/C14H26O3S2/c18-16-13-5-1-3-11(7-13)9-15-10-12-4-2-6-14(8-12)17-19/h11-14,18-19H,1-10H2
InChIKeyQTGHRWBQARGONX-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.84
Rot. Bonds6

About 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane

1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane (PubChem CID 140640052) has the molecular formula C14H26O3S2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane.

Molecular Properties

Compound Name1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane
PubChem CID140640052
Molecular FormulaC14H26O3S2
Molecular Weight306.49 g/mol
Exact Mass306.13
IUPAC Name1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane
SMILESSOC1CCCC(COCC2CCCC(OS)C2)C1
InChIInChI=1S/C14H26O3S2/c18-16-13-5-1-3-11(7-13)9-15-10-12-4-2-6-14(8-12)17-19/h11-14,18-19H,1-10H2
InChIKeyQTGHRWBQARGONX-UHFFFAOYSA-N
XLogP3.84
TPSA27.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane?
The IUPAC name of 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane (CID 140640052) is 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane.
What is the SMILES notation for 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane?
The canonical SMILES for 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane is SOC1CCCC(COCC2CCCC(OS)C2)C1.
What is the InChIKey of 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane?
The InChIKey is QTGHRWBQARGONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S2/c18-16-13-5-1-3-11(7-13)9-15-10-12-4-2-6-14(8-12)17-19/h11-14,18-19H,1-10H2.
What are the key properties of 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane?
1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane has a molecular weight of 306.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanyloxy-3-[(3-sulfanyloxycyclohexyl)methoxymethyl]cyclohexane is sourced from PubChem (CID 140640052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).