benzene;ethane-1,2-dithiol

C8H12S2 — CID 21400169

IUPACbenzene;ethane-1,2-dithiol
SMILESSCCS.c1ccccc1
InChIInChI=1S/C6H6.C2H6S2/c1-2-4-6-5-3-1;3-1-2-4/h1-6H;3-4H,1-2H2
InChIKeyPKBMCYPOURTWPA-UHFFFAOYSA-N
MW172.32 g/mol
LogP2.53
Rot. Bonds1

About benzene;ethane-1,2-dithiol

benzene;ethane-1,2-dithiol (PubChem CID 21400169) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is benzene;ethane-1,2-dithiol.

Molecular Properties

Compound Namebenzene;ethane-1,2-dithiol
PubChem CID21400169
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Namebenzene;ethane-1,2-dithiol
SMILESSCCS.c1ccccc1
InChIInChI=1S/C6H6.C2H6S2/c1-2-4-6-5-3-1;3-1-2-4/h1-6H;3-4H,1-2H2
InChIKeyPKBMCYPOURTWPA-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-dithiol
CID 87812323
sodium ethane-1,2-dithiol
CID 54604412
ethane-1,1-dithiol;ethane-1,2-dithiol;phenol
CID 158840178
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
benzene
CID 21262180
ethane-1,2-diol;hexakis(ethane-1,2-dithiol)
CID 22619653
ethane-1,2-dithiol;propane-1-thiol
CID 161052956
2-diphenylsilylethanethiol
CID 173443677
3-phenoxypropane-1-thiol
CID 18792707
4-phenylbut-3-yne-1-thiol
CID 12602832
ethane;2-phenylsulfanylethanethiol
CID 142910826
benzene;propane
CID 22402732

Frequently Asked Questions

What is the IUPAC name of benzene;ethane-1,2-dithiol?
The IUPAC name of benzene;ethane-1,2-dithiol (CID 21400169) is benzene;ethane-1,2-dithiol.
What is the SMILES notation for benzene;ethane-1,2-dithiol?
The canonical SMILES for benzene;ethane-1,2-dithiol is SCCS.c1ccccc1.
What is the InChIKey of benzene;ethane-1,2-dithiol?
The InChIKey is PKBMCYPOURTWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H6S2/c1-2-4-6-5-3-1;3-1-2-4/h1-6H;3-4H,1-2H2.
What are the key properties of benzene;ethane-1,2-dithiol?
benzene;ethane-1,2-dithiol has a molecular weight of 172.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane-1,2-dithiol is sourced from PubChem (CID 21400169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).