tris(2-dodecylsulfanylethanethiol);stibane

C42H93S6Sb — CID 173397568

IUPACtris(2-dodecylsulfanylethanethiol);stibane
SMILESCCCCCCCCCCCCSCCS.CCCCCCCCCCCCSCCS.CCCCCCCCCCCCSCCS.[SbH3]
InChIInChI=1S/3C14H30S2.Sb.3H/c3*1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;;;;/h3*15H,2-14H2,1H3;;;;
InChIKeySHMOYXVLKJIMFT-UHFFFAOYSA-N
MW912.37 g/mol
LogP15.53
Rot. Bonds39

About tris(2-dodecylsulfanylethanethiol);stibane

tris(2-dodecylsulfanylethanethiol);stibane (PubChem CID 173397568) has the molecular formula C42H93S6Sb and a molecular weight of 912.37 g/mol. Its IUPAC name is tris(2-dodecylsulfanylethanethiol);stibane.

Molecular Properties

Compound Nametris(2-dodecylsulfanylethanethiol);stibane
PubChem CID173397568
Molecular FormulaC42H93S6Sb
Molecular Weight912.37 g/mol
Exact Mass910.46
IUPAC Nametris(2-dodecylsulfanylethanethiol);stibane
SMILESCCCCCCCCCCCCSCCS.CCCCCCCCCCCCSCCS.CCCCCCCCCCCCSCCS.[SbH3]
InChIInChI=1S/3C14H30S2.Sb.3H/c3*1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;;;;/h3*15H,2-14H2,1H3;;;;
InChIKeySHMOYXVLKJIMFT-UHFFFAOYSA-N
XLogP15.53
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.37
LogP ≤ 515.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-dodecylsulfanylethanethiol
CID 19846581
9-pentylsulfanylnonane-1-thiol
CID 107766456
2-butylsulfanylethanethiol
CID 3613970
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-hexylsulfanyltetradecane
CID 87077491
1-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyltetracosane
CID 14647813
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485

Frequently Asked Questions

What is the IUPAC name of tris(2-dodecylsulfanylethanethiol);stibane?
The IUPAC name of tris(2-dodecylsulfanylethanethiol);stibane (CID 173397568) is tris(2-dodecylsulfanylethanethiol);stibane.
What is the SMILES notation for tris(2-dodecylsulfanylethanethiol);stibane?
The canonical SMILES for tris(2-dodecylsulfanylethanethiol);stibane is CCCCCCCCCCCCSCCS.CCCCCCCCCCCCSCCS.CCCCCCCCCCCCSCCS.[SbH3].
What is the InChIKey of tris(2-dodecylsulfanylethanethiol);stibane?
The InChIKey is SHMOYXVLKJIMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H30S2.Sb.3H/c3*1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;;;;/h3*15H,2-14H2,1H3;;;;.
What are the key properties of tris(2-dodecylsulfanylethanethiol);stibane?
tris(2-dodecylsulfanylethanethiol);stibane has a molecular weight of 912.37 g/mol, XLogP of 15.53, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-dodecylsulfanylethanethiol);stibane is sourced from PubChem (CID 173397568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).