(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol

C20H42S8 — CID 141367683

IUPAC(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol
SMILESCCC(S)CCC(S)[C@H](CS)CC(S)C(S)C[C@H](CS)C(S)CCC(S)CC
InChIInChI=1S/C20H42S8/c1-3-15(23)5-7-17(25)13(11-21)9-19(27)20(28)10-14(12-22)18(26)8-6-16(24)4-2/h13-28H,3-12H2,1-2H3/t13-,14+,15?,16?,17?,18?,19?,20?
InChIKeyKIFRJADXIOVSRT-NJVRKQMYSA-N
MW539.09 g/mol
LogP7.03
Rot. Bonds17

About (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol

(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol (PubChem CID 141367683) has the molecular formula C20H42S8 and a molecular weight of 539.09 g/mol. Its IUPAC name is (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol.

Molecular Properties

Compound Name(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol
PubChem CID141367683
Molecular FormulaC20H42S8
Molecular Weight539.09 g/mol
Exact Mass538.11
IUPAC Name(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol
SMILESCCC(S)CCC(S)[C@H](CS)CC(S)C(S)C[C@H](CS)C(S)CCC(S)CC
InChIInChI=1S/C20H42S8/c1-3-15(23)5-7-17(25)13(11-21)9-19(27)20(28)10-14(12-22)18(26)8-6-16(24)4-2/h13-28H,3-12H2,1-2H3/t13-,14+,15?,16?,17?,18?,19?,20?
InChIKeyKIFRJADXIOVSRT-NJVRKQMYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.09
LogP ≤ 57.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4R,11S)-4,11-bis(sulfanylmethyl)tetradecane-3,6,9,12-tetrathiol
CID 141367685
5,9-bis(sulfanylmethyl)tridecane-1,4,7,10,13-pentathiol
CID 175084958
1-methoxypentane-3-thiol
CID 21429489
7,9-bis(sulfanylmethyl)pentadecane-1,5,8,11,15-pentathiol
CID 175417967
6-(dimethoxymethyl)tetradecane-3-thiol
CID 150828856
8-(6-sulfanyloctyldisulfanyl)octane-3-thiol
CID 140991415
heptane-1,2,4-trithiol
CID 175079470
decane-1,2-dithiol
CID 11229528
4-sulfanylhexanal
CID 174812634
1,1-bis(sulfanylmethylsulfanyl)pentane-3-thiol
CID 174986616
2-ethyloctane-1,8-dithiol
CID 122629942
6,6-dimethyloctane-3-thiol
CID 166858494

Frequently Asked Questions

What is the IUPAC name of (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol?
The IUPAC name of (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol (CID 141367683) is (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol.
What is the SMILES notation for (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol?
The canonical SMILES for (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol is CCC(S)CCC(S)[C@H](CS)CC(S)C(S)C[C@H](CS)C(S)CCC(S)CC.
What is the InChIKey of (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol?
The InChIKey is KIFRJADXIOVSRT-NJVRKQMYSA-N. The full InChI is InChI=1S/C20H42S8/c1-3-15(23)5-7-17(25)13(11-21)9-19(27)20(28)10-14(12-22)18(26)8-6-16(24)4-2/h13-28H,3-12H2,1-2H3/t13-,14+,15?,16?,17?,18?,19?,20?.
What are the key properties of (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol?
(7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol has a molecular weight of 539.09 g/mol, XLogP of 7.03, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12S)-7,12-bis(sulfanylmethyl)octadecane-3,6,9,10,13,16-hexathiol is sourced from PubChem (CID 141367683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).