1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol

C7H16S5 — CID 174986616

IUPAC1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol
SMILESCCC(S)CC(SCS)SCS
InChIInChI=1S/C7H16S5/c1-2-6(10)3-7(11-4-8)12-5-9/h6-10H,2-5H2,1H3
InChIKeyUBUFTTBBJOHKFI-UHFFFAOYSA-N
MW260.54 g/mol
LogP3.65
Rot. Bonds7

About 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol

1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol (PubChem CID 174986616) has the molecular formula C7H16S5 and a molecular weight of 260.54 g/mol. Its IUPAC name is 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol.

Molecular Properties

Compound Name1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol
PubChem CID174986616
Molecular FormulaC7H16S5
Molecular Weight260.54 g/mol
Exact Mass259.99
IUPAC Name1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol
SMILESCCC(S)CC(SCS)SCS
InChIInChI=1S/C7H16S5/c1-2-6(10)3-7(11-4-8)12-5-9/h6-10H,2-5H2,1H3
InChIKeyUBUFTTBBJOHKFI-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.54
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,6,6-tetrakis(sulfanylmethylsulfanyl)hexane-3,4-dithiol
CID 156700219
5,6,8-trimethylnonane-3-thiol
CID 166732806
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
5,5-dimethylhexane-3-thiol
CID 23454501
4-sulfanyl-2-(sulfanylmethyl)hexanamide
CID 90740690
1-butylsulfanylbutane-2-thiol
CID 141089021
1-[1-sulfanyl-2-(2-sulfanylethylsulfanyl)ethyl]sulfanylbutane-2-thiol
CID 87523690
[2-[3-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanyl]-2-[2,2-bis(sulfanylmethylsulfanyl)ethylsulfanylmethyl]propyl]sulfanyl-1-(sulfanylmethylsulfanyl)ethyl]sulfanylmethanethiol
CID 23069322
4-methylhexane-2-thiol
CID 118408807
(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol
CID 141367683
2-(2-sulfanylbutyl)dodecanoic acid
CID 88735853
cyanamide;pentane-3-thiol
CID 87193608

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol?
The IUPAC name of 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol (CID 174986616) is 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol.
What is the SMILES notation for 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol?
The canonical SMILES for 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol is CCC(S)CC(SCS)SCS.
What is the InChIKey of 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol?
The InChIKey is UBUFTTBBJOHKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S5/c1-2-6(10)3-7(11-4-8)12-5-9/h6-10H,2-5H2,1H3.
What are the key properties of 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol?
1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol has a molecular weight of 260.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol is sourced from PubChem (CID 174986616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).