(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol

C16H34S6 — CID 141367685

IUPAC(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol
SMILESCCC(S)[C@H](CS)CC(S)CCC(S)C[C@H](CS)C(S)CC
InChIInChI=1S/C16H34S6/c1-3-15(21)11(9-17)7-13(19)5-6-14(20)8-12(10-18)16(22)4-2/h11-22H,3-10H2,1-2H3/t11-,12+,13?,14?,15?,16?
InChIKeyQSTMCYXVBWFHCH-LHMJXJFVSA-N
MW418.85 g/mol
LogP5.65
Rot. Bonds13

About (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol

(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol (PubChem CID 141367685) has the molecular formula C16H34S6 and a molecular weight of 418.85 g/mol. Its IUPAC name is (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol.

Molecular Properties

Compound Name(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol
PubChem CID141367685
Molecular FormulaC16H34S6
Molecular Weight418.85 g/mol
Exact Mass418.10
IUPAC Name(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol
SMILESCCC(S)[C@H](CS)CC(S)CCC(S)C[C@H](CS)C(S)CC
InChIInChI=1S/C16H34S6/c1-3-15(21)11(9-17)7-13(19)5-6-14(20)8-12(10-18)16(22)4-2/h11-22H,3-10H2,1-2H3/t11-,12+,13?,14?,15?,16?
InChIKeyQSTMCYXVBWFHCH-LHMJXJFVSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500418.85
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol
CID 141367683
5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol
CID 175084958
7,9-bis(sulfanylmethyl)pentadecane-1,5,8,11,15-pentathiol
CID 175417967
heptane-1,2,4-trithiol
CID 175079470
4-(aminomethyl)octane-1,3,6,8-tetrathiol
CID 175508393
1-sulfanyl-3-(sulfanylmethyl)pentan-2-ol
CID 155461515
pentane-1,1,2,3-tetrathiol
CID 175001525
1-methoxypentane-3-thiol
CID 21429489
3,4-diethylhexane;ethane
CID 178112158
butane-1,2,3,4-tetrathiol
CID 18541669
heptane-4-thiol
CID 12627260
decane-1,2-dithiol
CID 11229528

Frequently Asked Questions

What is the IUPAC name of (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol?
The IUPAC name of (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol (CID 141367685) is (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol.
What is the SMILES notation for (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol?
The canonical SMILES for (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol is CCC(S)[C@H](CS)CC(S)CCC(S)C[C@H](CS)C(S)CC.
What is the InChIKey of (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol?
The InChIKey is QSTMCYXVBWFHCH-LHMJXJFVSA-N. The full InChI is InChI=1S/C16H34S6/c1-3-15(21)11(9-17)7-13(19)5-6-14(20)8-12(10-18)16(22)4-2/h11-22H,3-10H2,1-2H3/t11-,12+,13?,14?,15?,16?.
What are the key properties of (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol?
(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol has a molecular weight of 418.85 g/mol, XLogP of 5.65, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol is sourced from PubChem (CID 141367685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).